HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12164",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12162",
"results": [
{
"id": "mp-1197618",
"created_at": "2022-09-04T14:45:22.132360Z",
"structure_string": "La32 Mo42 O112\n1.0\n0.051600 0.000000 -13.734289\n0.000000 -13.731170 0.000000\n-13.567064 0.000000 2.375516\nLa Mo O\n32 42 112\ndirect\n0.218911 0.616640 0.634516 La\n0.281089 0.116640 0.365484 La\n0.781089 0.383360 0.365484 La\n0.718911 0.883360 0.634516 La\n0.226554 0.806279 0.861010 La\n0.273446 0.306279 0.138990 La\n0.773446 0.193721 0.138990 La\n0.726554 0.693721 0.861010 La\n0.425769 0.812922 0.671310 La\n0.074231 0.312922 0.328690 La\n0.574231 0.187078 0.328690 La\n0.925769 0.687078 0.671310 La\n0.450062 0.608557 0.888154 La\n0.049938 0.108557 0.111846 La\n0.549938 0.391443 0.111846 La\n0.950062 0.891443 0.888154 La\n0.858215 0.667612 0.358024 La\n0.641785 0.167612 0.641976 La\n0.141785 0.332388 0.641976 La\n0.358215 0.832388 0.358024 La\n0.367575 0.593273 0.151998 La\n0.132425 0.093273 0.848002 La\n0.632425 0.406727 0.848002 La\n0.867575 0.906727 0.151998 La\n0.362538 0.328199 0.873658 La\n0.137462 0.828199 0.126342 La\n0.637462 0.671801 0.126342 La\n0.862538 0.171801 0.873658 La\n0.145406 0.623721 0.321664 La\n0.354594 0.123721 0.678336 La\n0.854594 0.376279 0.678336 La\n0.645406 0.876279 0.321664 La\n0.282163 0.424278 0.477085 Mo\n0.217837 0.924278 0.522915 Mo\n0.717837 0.575722 0.522915 Mo\n0.782163 0.075722 0.477085 Mo\n0.074437 0.785787 0.486027 Mo\n0.425563 0.285787 0.513973 Mo\n0.925563 0.214213 0.513973 Mo\n0.574437 0.714213 0.486027 Mo\n0.430555 0.435474 0.648863 Mo\n0.069445 0.935474 0.351137 Mo\n0.569445 0.564526 0.351137 Mo\n0.930555 0.064526 0.648863 Mo\n0.586232 0.590299 0.647644 Mo\n0.913768 0.090299 0.352356 Mo\n0.413768 0.409701 0.352356 Mo\n0.086232 0.909701 0.647644 Mo\n0.574006 0.430546 0.513411 Mo\n0.925994 0.930546 0.486589 Mo\n0.425994 0.569454 0.486589 Mo\n0.074006 0.069454 0.513411 Mo\n0.217307 0.497035 0.959124 Mo\n0.282693 0.997035 0.040876 Mo\n0.782693 0.502965 0.040876 Mo\n0.717307 0.002965 0.959124 Mo\n0.074690 0.506025 0.799620 Mo\n0.425310 0.006025 0.200380 Mo\n0.925310 0.493975 0.200380 Mo\n0.574690 0.993975 0.799620 Mo\n0.934747 0.648852 0.071476 Mo\n0.565253 0.148852 0.928524 Mo\n0.065253 0.351148 0.928524 Mo\n0.434747 0.851148 0.071476 Mo\n0.081695 0.643275 0.947782 Mo\n0.418305 0.143275 0.052218 Mo\n0.918305 0.356725 0.052218 Mo\n0.581695 0.856725 0.947782 Mo\n0.074502 0.489981 0.084641 Mo\n0.425498 0.989981 0.915359 Mo\n0.925498 0.510019 0.915359 Mo\n0.574502 0.010019 0.084641 Mo\n-0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.734869 0.589243 0.670078 O\n0.765131 0.089243 0.329922 O\n0.265131 0.410757 0.329922 O\n0.234869 0.910757 0.670078 O\n0.276785 0.441030 0.625321 O\n0.223215 0.941030 0.374679 O\n0.723215 0.558970 0.374679 O\n0.776785 0.058970 0.625321 O\n0.227903 0.073309 0.529908 O\n0.272097 0.573309 0.470092 O\n0.772097 0.926691 0.470092 O\n0.727903 0.426691 0.529908 O\n0.224314 0.775881 0.511531 O\n0.275686 0.275881 0.488469 O\n0.775686 0.224119 0.488469 O\n0.724314 0.724119 0.511531 O\n0.876670 0.581867 0.538478 O\n0.623330 0.081867 0.461522 O\n0.123330 0.418133 0.461522 O\n0.376670 0.918133 0.538478 O\n0.086517 0.762030 0.636293 O\n0.413483 0.262030 0.363706 O\n0.913483 0.237970 0.363706 O\n0.586517 0.737970 0.636293 O\n0.934112 0.216197 0.660928 O\n0.565888 0.716197 0.339072 O\n0.065888 0.783803 0.339072 O\n0.434112 0.283803 0.660928 O\n0.072640 0.221068 0.515605 O\n0.427360 0.721068 0.484395 O\n0.927360 0.778932 0.484395 O\n0.572640 0.278932 0.515605 O\n0.931994 0.366565 0.535056 O\n0.568006 0.866565 0.464944 O\n0.068006 0.633435 0.464944 O\n0.431994 0.133435 0.535056 O\n0.930550 0.906766 0.637670 O\n0.569450 0.406766 0.362330 O\n0.069450 0.093234 0.362330 O\n0.430550 0.593234 0.637670 O\n0.090355 0.062584 0.667400 O\n0.409645 0.562584 0.332600 O\n0.909645 0.937416 0.332600 O\n0.590355 0.437416 0.667400 O\n0.951311 0.051632 0.801523 O\n0.548689 0.551632 0.198477 O\n0.048689 0.948368 0.198477 O\n0.451311 0.448368 0.801523 O\n0.089343 0.905102 0.796764 O\n0.410657 0.405102 0.203236 O\n0.910657 0.094898 0.203236 O\n0.589343 0.594898 0.796764 O\n0.237877 0.640261 0.971233 O\n0.262123 0.140261 0.028767 O\n0.762123 0.359739 0.028767 O\n0.737877 0.859739 0.971233 O\n0.218585 0.345646 0.957572 O\n0.281415 0.845646 0.042428 O\n0.781415 0.654354 0.042428 O\n0.718585 0.154354 0.957572 O\n0.272236 0.981745 0.890571 O\n0.227764 0.481745 0.109429 O\n0.727764 0.018255 0.109429 O\n0.772236 0.518255 0.890571 O\n0.223514 0.491045 0.814104 O\n0.276486 0.991045 0.185896 O\n0.776486 0.508955 0.185896 O\n0.723514 0.008955 0.814104 O\n0.879254 0.004194 0.988128 O\n0.620746 0.504194 0.011872 O\n0.120746 0.995806 0.011872 O\n0.379254 0.495806 0.988128 O\n0.081625 0.654736 0.797434 O\n0.418375 0.154736 0.202566 O\n0.918375 0.345264 0.202566 O\n0.581625 0.845264 0.797434 O\n0.051971 0.361914 0.773431 O\n0.448029 0.861914 0.226569 O\n0.948029 0.638086 0.226569 O\n0.551971 0.138086 0.773431 O\n0.924233 0.523553 0.761536 O\n0.575767 0.023553 0.238464 O\n0.075767 0.476447 0.238464 O\n0.424233 0.976447 0.761536 O\n0.082470 0.514375 0.646278 O\n0.417530 0.014375 0.353722 O\n0.917530 0.485625 0.353722 O\n0.582470 0.985625 0.646278 O\n0.922370 0.662867 0.914245 O\n0.577630 0.162867 0.085755 O\n0.077630 0.337133 0.085755 O\n0.422370 0.837133 0.914245 O\n0.906632 0.356843 0.892871 O\n0.593368 0.856843 0.107129 O\n0.093368 0.643157 0.107129 O\n0.406632 0.143157 0.892871 O\n0.047044 0.203041 0.925532 O\n0.452956 0.703041 0.074468 O\n0.952956 0.796959 0.074468 O\n0.547044 0.296959 0.925532 O\n0.091870 0.789000 0.954618 O\n0.408130 0.289000 0.045382 O\n0.908130 0.211000 0.045382 O\n0.591870 0.711000 0.954618 O\n0.745431 0.274250 0.746797 O\n0.754569 0.774250 0.253203 O\n0.254569 0.725750 0.253203 O\n0.245431 0.225750 0.746797 O\n0.823620 0.791251 0.756340 O\n0.676380 0.291251 0.243660 O\n0.176380 0.208749 0.243660 O\n0.323620 0.708749 0.756340 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"La",
"Mo",
"O"
],
"chemical_system": "La-Mo-O",
"density": 6.667345368436639,
"density_atomic": 0.07274432728983207,
"volume": 2556.9004062533736,
"volume_molar": 8.278502234279031,
"formula_full": "La32 Mo42 O112",
"formula_reduced": "La16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1647.74617056,
"energy_per_atom": -8.85885037935484,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1436.31817056,
"band_gap": 0.5984999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.880000Z",
"spacegroup": 14
},
{
"id": "mp-680143",
"created_at": "2022-09-04T14:39:33.182020Z",
"structure_string": "Ge18 Pb66 O102\n1.0\n7.457529 0.009228 -0.671732\n-2.736536 20.060858 -0.836253\n-0.000921 -0.007659 22.618643\nGe Pb O\n18 66 102\ndirect\n0.112658 0.222169 0.576698 Ge\n0.114716 0.028709 0.854468 Ge\n0.165259 0.445648 0.423595 Ge\n0.885284 0.971291 0.145532 Ge\n0.517902 0.110182 0.417205 Ge\n0.080035 0.506540 0.845343 Ge\n0.782212 0.359907 0.850403 Ge\n0.834741 0.554352 0.576405 Ge\n0.408212 0.175772 0.853692 Ge\n0.919965 0.493460 0.154657 Ge\n0.217788 0.640093 0.149597 Ge\n0.761378 0.840874 0.855415 Ge\n0.549440 0.305020 0.149937 Ge\n0.591788 0.824228 0.146308 Ge\n0.482098 0.889818 0.582795 Ge\n0.450560 0.694980 0.850063 Ge\n0.887342 0.777831 0.423302 Ge\n0.238622 0.159126 0.144585 Ge\n0.088535 0.416235 0.995097 Pb\n0.307458 0.460555 0.722032 Pb\n0.918953 0.884608 0.294297 Pb\n0.111771 0.710189 0.298741 Pb\n0.252221 0.749073 0.008049 Pb\n0.660014 0.622248 0.720133 Pb\n0.947562 0.611250 0.420752 Pb\n0.319767 0.274407 0.413437 Pb\n0.680233 0.725593 0.586563 Pb\n0.408317 0.883175 0.281159 Pb\n0.588480 0.519287 0.862940 Pb\n0.293781 0.953659 0.726848 Pb\n0.287622 0.351566 0.863859 Pb\n0.629891 0.015425 0.863416 Pb\n0.712378 0.648434 0.136141 Pb\n0.986561 0.787798 0.721539 Pb\n0.013439 0.212202 0.278461 Pb\n0.832435 0.370620 0.301247 Pb\n0.920942 0.196384 0.862060 Pb\n0.512652 0.377685 0.572100 Pb\n0.434987 0.286158 0.718124 Pb\n0.692542 0.539445 0.277968 Pb\n0.339986 0.377752 0.279867 Pb\n0.585364 0.417846 0.007637 Pb\n0.706219 0.046341 0.273152 Pb\n0.370109 0.984575 0.136584 Pb\n0.411520 0.480713 0.137060 Pb\n0.913650 0.086902 0.006635 Pb\n0.565013 0.713842 0.281876 Pb\n0.166339 0.725478 0.557667 Pb\n0.081047 0.115392 0.705703 Pb\n0.221585 0.954814 0.441805 Pb\n0.643537 0.456173 0.424530 Pb\n0.167565 0.629380 0.698753 Pb\n0.789143 0.454694 0.703859 Pb\n0.747843 0.149822 0.134652 Pb\n0.052438 0.388750 0.579248 Pb\n0.987007 0.877344 0.578503 Pb\n0.717033 0.953353 0.414685 Pb\n0.414636 0.582154 0.992363 Pb\n0.210857 0.545306 0.296141 Pb\n0.356463 0.543827 0.575470 Pb\n0.252157 0.850178 0.865348 Pb\n0.754887 0.748495 0.997484 Pb\n0.051050 0.323546 0.136935 Pb\n0.591683 0.116825 0.718841 Pb\n0.487348 0.622315 0.427900 Pb\n0.086350 0.913098 0.993365 Pb\n0.888229 0.289811 0.701259 Pb\n0.410730 0.081477 0.997755 Pb\n0.522625 0.213399 0.288328 Pb\n0.199145 0.048085 0.286017 Pb\n0.477375 0.786601 0.711672 Pb\n0.833661 0.274522 0.442333 Pb\n0.948950 0.676454 0.863065 Pb\n0.800855 0.951915 0.713983 Pb\n0.282967 0.046647 0.585315 Pb\n0.589270 0.918523 0.002245 Pb\n0.079058 0.803616 0.137940 Pb\n0.012993 0.122656 0.421497 Pb\n0.584566 0.202631 0.574725 Pb\n0.245113 0.251505 0.002516 Pb\n0.778415 0.045186 0.558195 Pb\n0.747779 0.250927 0.991951 Pb\n0.911465 0.583765 0.004903 Pb\n0.415434 0.797369 0.425275 Pb\n0.299163 0.688152 0.216015 O\n0.239042 0.302249 0.601012 O\n0.362355 0.477242 0.038786 O\n0.968689 0.591312 0.315706 O\n0.920299 0.431105 0.823931 O\n0.392081 0.783659 0.321190 O\n0.623947 0.179360 0.893236 O\n0.277666 0.234057 0.883469 O\n0.313398 0.058379 0.689767 O\n0.590780 0.773418 0.869179 O\n0.976907 0.105230 0.310659 O\n0.267569 0.483845 0.890215 O\n0.879925 0.791826 0.499756 O\n0.315409 0.854512 0.963144 O\n0.423626 0.903403 0.395606 O\n0.641830 0.060340 0.372950 O\n0.926910 0.433323 0.402129 O\n0.385751 0.565638 0.682105 O\n0.197951 0.962740 0.891641 O\n0.969118 0.193333 0.960976 O\n0.552394 0.633748 0.888647 O\n0.031311 0.408688 0.684294 O\n0.637645 0.522758 0.961214 O\n0.358170 0.939660 0.627050 O\n0.706224 0.730767 0.691394 O\n0.030882 0.806667 0.039024 O\n0.604741 0.390310 0.885889 O\n0.043889 0.437428 0.117649 O\n0.397389 0.056270 0.464205 O\n0.308074 0.357991 0.962110 O\n0.802049 0.037260 0.108359 O\n0.040021 0.178368 0.103468 O\n0.981235 0.773484 0.616415 O\n0.576374 0.096597 0.604394 O\n0.741167 0.475507 0.601149 O\n0.108360 0.769466 0.400289 O\n0.018765 0.226516 0.383585 O\n0.376053 0.820640 0.106764 O\n0.594801 0.821984 0.224728 O\n0.930349 0.061805 0.883482 O\n0.073090 0.566677 0.597871 O\n0.433546 0.683129 0.771032 O\n0.334548 0.707129 0.641563 O\n0.639558 0.849139 0.627769 O\n0.956111 0.562572 0.882351 O\n0.690135 0.907798 0.130795 O\n0.139176 0.532628 0.775143 O\n0.654469 0.351757 0.663274 O\n0.602611 0.943730 0.535795 O\n0.409220 0.226582 0.130821 O\n0.667214 0.908794 0.886652 O\n0.345531 0.648243 0.336726 O\n0.614249 0.434362 0.317895 O\n0.079701 0.568895 0.176069 O\n0.747373 0.617758 0.619129 O\n0.924153 0.315032 0.895789 O\n0.023093 0.894770 0.689341 O\n0.917794 0.026735 0.646511 O\n0.405199 0.178016 0.775272 O\n0.311782 0.831545 0.540847 O\n0.228121 0.442020 0.500169 O\n0.360442 0.150861 0.372231 O\n0.309865 0.092202 0.869205 O\n0.891640 0.230534 0.599711 O\n0.063165 0.011857 0.776126 O\n0.750572 0.285116 0.121785 O\n0.252627 0.382242 0.380871 O\n0.700837 0.311848 0.783985 O\n0.120075 0.208174 0.500244 O\n0.370626 0.974871 0.038909 O\n0.760958 0.697751 0.398988 O\n0.038517 0.314235 0.039006 O\n0.771879 0.557980 0.499831 O\n0.332851 0.442373 0.617353 O\n0.395259 0.609690 0.114111 O\n0.959979 0.821632 0.896532 O\n0.684591 0.145488 0.036856 O\n0.075847 0.684968 0.104211 O\n0.332786 0.091206 0.113348 O\n0.722334 0.765943 0.116531 O\n0.211528 0.153643 0.220937 O\n0.686602 0.941621 0.310233 O\n0.936835 0.988143 0.223874 O\n0.961483 0.685765 0.960994 O\n0.788472 0.846357 0.779063 O\n0.205787 0.159376 0.618419 O\n0.607919 0.216341 0.678810 O\n0.732431 0.516155 0.109785 O\n0.688218 0.168455 0.459153 O\n0.069651 0.938195 0.116518 O\n0.082206 0.973265 0.353489 O\n0.293776 0.269233 0.308606 O\n0.665452 0.292871 0.358437 O\n0.794213 0.840624 0.381581 O\n0.667149 0.557627 0.382647 O\n0.566454 0.316871 0.228968 O\n0.629374 0.025129 0.961091 O\n0.860824 0.467372 0.224857 O\n0.447606 0.366252 0.111353 O\n0.258833 0.524493 0.398851 O\n0.249428 0.714884 0.878215 O\n0.691926 0.642009 0.037890 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb",
"density": 8.152029640875607,
"density_atomic": 0.05495891747645135,
"volume": 3384.3461359968887,
"volume_molar": 10.957531619105037,
"formula_full": "Ge18 Pb66 O102",
"formula_reduced": "Ge3Pb11O17",
"formula_anonymous": "A3B11C17",
"energy": -1146.38460823,
"energy_per_atom": -6.163358108763441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1076.31060823,
"band_gap": 2.1855999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.455000Z",
"spacegroup": 2
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1194856",
"created_at": "2022-09-04T14:45:25.261395Z",
"structure_string": "P12 H84 C36 S8 O24 F24\n1.0\n13.750272 0.000000 0.000000\n0.000000 11.945931 0.000000\n-9.003596 0.000000 13.806765\nP H C S O F\n12 84 36 8 24 24\ndirect\n0.752373 0.035344 0.117777 P\n0.752373 0.464656 0.617777 P\n0.247627 0.964656 0.882223 P\n0.247627 0.535344 0.382223 P\n0.677788 0.135387 0.186994 P\n0.677788 0.364613 0.686994 P\n0.322212 0.864613 0.813006 P\n0.322212 0.635387 0.313006 P\n0.861128 0.144783 0.086375 P\n0.861128 0.355217 0.586375 P\n0.138872 0.855217 0.913625 P\n0.138872 0.644783 0.413625 P\n0.822938 0.898424 0.243358 H\n0.822938 0.601576 0.743358 H\n0.177062 0.101576 0.756642 H\n0.177062 0.398424 0.256642 H\n0.928575 0.010255 0.286800 H\n0.928575 0.489745 0.786800 H\n0.071425 0.989745 0.713200 H\n0.071425 0.510255 0.213200 H\n0.914205 0.910098 0.199071 H\n0.914205 0.589902 0.699071 H\n0.085795 0.089902 0.800929 H\n0.085795 0.410098 0.300929 H\n0.718690 0.987882 0.300910 H\n0.718690 0.512118 0.800910 H\n0.281310 0.012118 0.699090 H\n0.281310 0.487882 0.199090 H\n0.680793 0.118440 0.330193 H\n0.680793 0.381560 0.830193 H\n0.319207 0.881560 0.669807 H\n0.319207 0.618440 0.169807 H\n0.824665 0.099312 0.355024 H\n0.824665 0.400688 0.855024 H\n0.175335 0.900688 0.644976 H\n0.175335 0.599312 0.144976 H\n0.489393 0.143292 0.040544 H\n0.489393 0.356708 0.540544 H\n0.510607 0.856708 0.959456 H\n0.510607 0.643292 0.459456 H\n0.485630 0.150411 0.147858 H\n0.485630 0.349589 0.647858 H\n0.514370 0.849589 0.852142 H\n0.514370 0.650411 0.352142 H\n0.509593 0.017655 0.108966 H\n0.509593 0.482345 0.608966 H\n0.490407 0.982345 0.891034 H\n0.490407 0.517655 0.391034 H\n0.660799 0.319942 0.124041 H\n0.660799 0.180058 0.624041 H\n0.339201 0.680058 0.875959 H\n0.339201 0.819942 0.375959 H\n0.788312 0.305338 0.246026 H\n0.788312 0.194662 0.746026 H\n0.211688 0.694662 0.753974 H\n0.211688 0.805338 0.253974 H\n0.645297 0.316179 0.225134 H\n0.645297 0.183821 0.725134 H\n0.354703 0.683821 0.774866 H\n0.354703 0.816179 0.274866 H\n0.811750 0.021355 0.954508 H\n0.811750 0.478645 0.454508 H\n0.188250 0.978645 0.045492 H\n0.188250 0.521355 0.545492 H\n0.863849 0.155755 0.945145 H\n0.863849 0.344245 0.445145 H\n0.136151 0.844245 0.054855 H\n0.136151 0.655755 0.554855 H\n0.717358 0.142616 0.916038 H\n0.717358 0.357384 0.416038 H\n0.282642 0.857384 0.083962 H\n0.282642 0.642616 0.583962 H\n0.891547 0.315955 0.172218 H\n0.891547 0.184045 0.672218 H\n0.108453 0.684045 0.827782 H\n0.108453 0.815955 0.327782 H\n0.765970 0.322683 0.048788 H\n0.765970 0.177317 0.548788 H\n0.234030 0.677317 0.951212 H\n0.234030 0.822683 0.451212 H\n0.910619 0.330267 0.073138 H\n0.910619 0.169733 0.573138 H\n0.089381 0.669733 0.926862 H\n0.089381 0.830267 0.426862 H\n0.018321 0.012411 0.151422 H\n0.018321 0.487589 0.651422 H\n0.981679 0.987589 0.848578 H\n0.981679 0.512411 0.348578 H\n0.048604 0.127244 0.234194 H\n0.048604 0.372756 0.734194 H\n0.951396 0.872756 0.765806 H\n0.951396 0.627244 0.265806 H\n0.055508 0.147737 0.129353 H\n0.055508 0.352263 0.629353 H\n0.944492 0.852263 0.870647 H\n0.944492 0.647737 0.370647 H\n0.867853 0.958411 0.224376 C\n0.867853 0.541589 0.724376 C\n0.132147 0.041589 0.775624 C\n0.132147 0.458411 0.275624 C\n0.732461 0.078765 0.305581 C\n0.732461 0.421235 0.805581 C\n0.267539 0.921235 0.694419 C\n0.267539 0.578765 0.194419 C\n0.524558 0.108234 0.112910 C\n0.524558 0.391766 0.612910 C\n0.475442 0.891766 0.887090 C\n0.475442 0.608234 0.387090 C\n0.696187 0.285099 0.196445 C\n0.696187 0.214901 0.696445 C\n0.303813 0.714901 0.803555 C\n0.303813 0.785099 0.303555 C\n0.806887 0.112119 0.962249 C\n0.806887 0.387881 0.462249 C\n0.193113 0.887881 0.037751 C\n0.193113 0.612119 0.537751 C\n0.855928 0.294301 0.096464 C\n0.855928 0.205699 0.596464 C\n0.144072 0.705699 0.903536 C\n0.144072 0.794301 0.403536 C\n0.011301 0.102835 0.158654 C\n0.011301 0.397165 0.658654 C\n0.988699 0.897165 0.841346 C\n0.988699 0.602835 0.341346 C\n0.795733 0.674608 0.019078 C\n0.795733 0.825392 0.519078 C\n0.204267 0.325392 0.980922 C\n0.204267 0.174608 0.480922 C\n0.430183 0.389211 0.840344 C\n0.430183 0.110789 0.340344 C\n0.569817 0.610789 0.159656 C\n0.569817 0.889211 0.659656 C\n0.939188 0.736308 0.055660 S\n0.939188 0.763692 0.555660 S\n0.060812 0.263692 0.944340 S\n0.060812 0.236308 0.444340 S\n0.483962 0.240967 0.857722 S\n0.483962 0.259033 0.357722 S\n0.516038 0.759033 0.142278 S\n0.516038 0.740967 0.642278 S\n0.912763 0.855214 0.032263 O\n0.912763 0.644786 0.532263 O\n0.087237 0.144786 0.967737 O\n0.087237 0.355214 0.467737 O\n0.971839 0.675938 0.997040 O\n0.971839 0.824062 0.497040 O\n0.028161 0.324062 0.002960 O\n0.028161 0.175938 0.502960 O\n0.012097 0.713063 0.159915 O\n0.012097 0.786937 0.659915 O\n0.987903 0.286937 0.840085 O\n0.987903 0.213063 0.340085 O\n0.523602 0.232759 0.791747 O\n0.523602 0.267241 0.291747 O\n0.476398 0.767241 0.208253 O\n0.476398 0.732759 0.708253 O\n0.383062 0.172929 0.832610 O\n0.383062 0.327071 0.332610 O\n0.616938 0.827071 0.167390 O\n0.616938 0.672929 0.667390 O\n0.577758 0.237889 0.960653 O\n0.577758 0.262111 0.460653 O\n0.422242 0.762111 0.039347 O\n0.422242 0.737889 0.539347 O\n0.806856 0.563596 0.042069 F\n0.806856 0.936404 0.542069 F\n0.193144 0.436404 0.957931 F\n0.193144 0.063596 0.457931 F\n0.753080 0.727194 0.066404 F\n0.753080 0.772806 0.566404 F\n0.246920 0.272806 0.933596 F\n0.246920 0.227194 0.433596 F\n0.716920 0.684457 0.922638 F\n0.716920 0.815543 0.422638 F\n0.283080 0.315543 0.077362 F\n0.283080 0.184457 0.577362 F\n0.397012 0.416002 0.901781 F\n0.397012 0.083998 0.401781 F\n0.602988 0.583998 0.098219 F\n0.602988 0.916002 0.598219 F\n0.515079 0.462390 0.856621 F\n0.515079 0.037610 0.356621 F\n0.484921 0.537610 0.143379 F\n0.484921 0.962390 0.643379 F\n0.337709 0.406085 0.748131 F\n0.337709 0.093915 0.248131 F\n0.662291 0.593915 0.251869 F\n0.662291 0.906085 0.751869 F\n",
"nsites": 188,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-P-S",
"density": 1.4535539044296524,
"density_atomic": 0.08289620046481308,
"volume": 2267.8964650472767,
"volume_molar": 7.264676458309107,
"formula_full": "P12 H84 C36 S8 O24 F24",
"formula_reduced": "P3H21C9S2(OF)6",
"formula_anonymous": "A2B3C6D6E9F21",
"energy": -1027.07162194,
"energy_per_atom": -5.463146925212767,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -999.49562194,
"band_gap": 3.9067,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0939435,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.147000Z",
"spacegroup": 14
},
{
"id": "mp-728473",
"created_at": "2022-09-04T14:42:27.480176Z",
"structure_string": "Cr12 H96 C32 N8 O40\n1.0\n8.667829 0.000000 0.000000\n0.000000 11.614538 0.000000\n0.000000 4.989398 19.948055\nCr H C N O\n12 96 32 8 40\ndirect\n0.735205 0.703411 0.659707 Cr\n0.764795 0.203411 0.159707 Cr\n0.264795 0.296589 0.340293 Cr\n0.235205 0.796589 0.840293 Cr\n0.764364 0.563988 0.537915 Cr\n0.735636 0.063988 0.037915 Cr\n0.235636 0.436012 0.462085 Cr\n0.264364 0.936012 0.962085 Cr\n0.738099 0.259685 0.579436 Cr\n0.761901 0.759685 0.079436 Cr\n0.261901 0.740315 0.420564 Cr\n0.238099 0.240315 0.920564 Cr\n0.023175 0.463000 0.683353 H\n0.476825 0.963000 0.183353 H\n0.976825 0.537000 0.316647 H\n0.523175 0.037000 0.816647 H\n0.137380 0.367896 0.646057 H\n0.362620 0.867896 0.146057 H\n0.862620 0.632104 0.353943 H\n0.637380 0.132104 0.853943 H\n0.120980 0.338042 0.736290 H\n0.379020 0.838042 0.236290 H\n0.879020 0.661958 0.263710 H\n0.620980 0.161958 0.763710 H\n0.750127 0.032864 0.702902 H\n0.749873 0.532864 0.202902 H\n0.249873 0.967136 0.297098 H\n0.250127 0.467136 0.797098 H\n0.860124 0.907873 0.748779 H\n0.639876 0.407873 0.248779 H\n0.139876 0.092127 0.251221 H\n0.360124 0.592127 0.751221 H\n0.652974 0.906050 0.754202 H\n0.847026 0.406050 0.254202 H\n0.347026 0.093950 0.245798 H\n0.152974 0.593950 0.745798 H\n0.408023 0.343158 0.745368 H\n0.091977 0.843158 0.245368 H\n0.591977 0.656842 0.254632 H\n0.908023 0.156842 0.754632 H\n0.410368 0.364840 0.655407 H\n0.089632 0.864840 0.155407 H\n0.589632 0.635160 0.344593 H\n0.910368 0.135160 0.844593 H\n0.509335 0.467046 0.693536 H\n0.990665 0.967046 0.193536 H\n0.490665 0.532954 0.306464 H\n0.009335 0.032954 0.806464 H\n0.164973 0.632543 0.625114 H\n0.335027 0.132543 0.125114 H\n0.835027 0.367457 0.374886 H\n0.664973 0.867457 0.874886 H\n0.372883 0.636200 0.630948 H\n0.127117 0.136200 0.130948 H\n0.627117 0.363800 0.369052 H\n0.872883 0.863800 0.869052 H\n0.280896 0.540947 0.585825 H\n0.219104 0.040947 0.085825 H\n0.719104 0.459053 0.414175 H\n0.780896 0.959053 0.914175 H\n0.005874 0.986250 0.600730 H\n0.494126 0.486250 0.100730 H\n0.994126 0.013750 0.399270 H\n0.505874 0.513750 0.899270 H\n0.112851 0.873398 0.573695 H\n0.387149 0.373398 0.073695 H\n0.887149 0.126602 0.426305 H\n0.612851 0.626602 0.926305 H\n0.103674 0.872893 0.661434 H\n0.396326 0.372893 0.161434 H\n0.896326 0.127107 0.338566 H\n0.603674 0.627107 0.838566 H\n0.395452 0.871155 0.581401 H\n0.104548 0.371155 0.081401 H\n0.604548 0.128845 0.418599 H\n0.895452 0.628845 0.918599 H\n0.492908 0.984151 0.612191 H\n0.007092 0.484151 0.112191 H\n0.507092 0.015849 0.387809 H\n0.992908 0.515849 0.887809 H\n0.382583 0.872679 0.668705 H\n0.117417 0.372679 0.168705 H\n0.617417 0.127321 0.331295 H\n0.882583 0.627321 0.831295 H\n0.229483 0.027036 0.700915 H\n0.270517 0.527036 0.200915 H\n0.770517 0.972964 0.299085 H\n0.729483 0.472964 0.799085 H\n0.350081 0.134587 0.645721 H\n0.149919 0.634587 0.145721 H\n0.649919 0.865413 0.354279 H\n0.850081 0.365413 0.854279 H\n0.142526 0.143015 0.636781 H\n0.357474 0.643015 0.136781 H\n0.857474 0.856985 0.363219 H\n0.642526 0.356985 0.863219 H\n0.731760 0.979997 0.502504 H\n0.768240 0.479997 0.002504 H\n0.268240 0.020003 0.497496 H\n0.231760 0.520003 0.997496 H\n0.640924 0.862363 0.472985 H\n0.859076 0.362363 0.972985 H\n0.359076 0.137637 0.527015 H\n0.140924 0.637637 0.027015 H\n0.846616 0.867564 0.479216 H\n0.653384 0.367564 0.979216 H\n0.153384 0.132436 0.520784 H\n0.346616 0.632436 0.020784 H\n0.126365 0.406972 0.689297 C\n0.373635 0.906972 0.189297 C\n0.873635 0.593028 0.310703 C\n0.626365 0.093028 0.810703 C\n0.756364 0.961840 0.748894 C\n0.743636 0.461840 0.248894 C\n0.243636 0.038160 0.251106 C\n0.256364 0.538160 0.751106 C\n0.408807 0.408727 0.696934 C\n0.091193 0.908727 0.196934 C\n0.591193 0.591273 0.303066 C\n0.908807 0.091273 0.803066 C\n0.271646 0.581036 0.628602 C\n0.228354 0.081036 0.128602 C\n0.728354 0.418964 0.371398 C\n0.771646 0.918964 0.871398 C\n0.107326 0.928407 0.610065 C\n0.392674 0.428407 0.110065 C\n0.892674 0.071593 0.389935 C\n0.607326 0.571593 0.889935 C\n0.390696 0.927209 0.617244 C\n0.109304 0.427209 0.117244 C\n0.609304 0.072791 0.382756 C\n0.890696 0.572791 0.882756 C\n0.242268 0.083815 0.650164 C\n0.257732 0.583815 0.150164 C\n0.757732 0.916185 0.349836 C\n0.742268 0.416185 0.849836 C\n0.741398 0.920960 0.468480 C\n0.758602 0.420960 0.968480 C\n0.258602 0.079040 0.531520 C\n0.241398 0.579040 0.031520 C\n0.265579 0.483418 0.691801 N\n0.234421 0.983418 0.191801 N\n0.734421 0.516582 0.308199 N\n0.765579 0.016582 0.808199 N\n0.750260 0.995408 0.397742 N\n0.749740 0.495408 0.897742 N\n0.249740 0.004592 0.602258 N\n0.250260 0.504592 0.102258 N\n0.759482 0.843534 0.624654 O\n0.740518 0.343534 0.124654 O\n0.240518 0.156466 0.375346 O\n0.259482 0.656466 0.875346 O\n0.598599 0.684909 0.715899 O\n0.901401 0.184909 0.215899 O\n0.401401 0.315091 0.284101 O\n0.098599 0.815091 0.784101 O\n0.670978 0.628318 0.595664 O\n0.829022 0.128318 0.095664 O\n0.329022 0.371682 0.404336 O\n0.170978 0.871682 0.904336 O\n0.721918 0.636624 0.462779 O\n0.778082 0.136624 0.962779 O\n0.278082 0.363376 0.537221 O\n0.221918 0.863376 0.037221 O\n0.596498 0.206010 0.630091 O\n0.903502 0.706010 0.130091 O\n0.403502 0.793990 0.369909 O\n0.096498 0.293990 0.869909 O\n0.702712 0.418750 0.548934 O\n0.797288 0.918750 0.048934 O\n0.297288 0.581250 0.451066 O\n0.202712 0.081250 0.951066 O\n0.900362 0.233043 0.619908 O\n0.599638 0.733043 0.119908 O\n0.099638 0.766957 0.380092 O\n0.400362 0.266957 0.880092 O\n0.894985 0.644555 0.693765 O\n0.605015 0.144555 0.193765 O\n0.105015 0.355445 0.306235 O\n0.394985 0.855445 0.806235 O\n0.946223 0.569984 0.549113 O\n0.553777 0.069984 0.049113 O\n0.053777 0.430016 0.450887 O\n0.446223 0.930016 0.950887 O\n0.737965 0.201018 0.515022 O\n0.762035 0.701018 0.015022 O\n0.262035 0.798982 0.484978 O\n0.237965 0.298982 0.984978 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Cr",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cr-H-N-O",
"density": 1.5355664651543501,
"density_atomic": 0.09361490871457712,
"volume": 2008.2271358421551,
"volume_molar": 6.432886430900584,
"formula_full": "Cr12 H96 C32 N8 O40",
"formula_reduced": "Cr3H24C8(NO5)2",
"formula_anonymous": "A2B3C8D10E24",
"energy": -1115.63682655,
"energy_per_atom": -5.934238439095745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.28082655,
"band_gap": 3.0674,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032463,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.426000Z",
"spacegroup": 14
},
{
"id": "mp-782105",
"created_at": "2022-09-04T14:48:30.350846Z",
"structure_string": "Na12 Sb4 H120 S12 N40\n1.0\n6.160995 0.000000 0.000000\n0.000000 10.000472 0.000000\n0.000000 0.798667 34.039405\nNa Sb H S N\n12 4 120 12 40\ndirect\n0.498962 0.060445 0.412121 Na\n0.001038 0.060445 0.912121 Na\n0.550160 0.409728 0.322667 Na\n0.949840 0.409728 0.822667 Na\n0.479918 0.454638 0.446881 Na\n0.020082 0.454638 0.946881 Na\n0.979918 0.545362 0.053119 Na\n0.520082 0.545362 0.553119 Na\n0.050160 0.590272 0.177333 Na\n0.449840 0.590272 0.677333 Na\n0.998962 0.939555 0.087879 Na\n0.501038 0.939555 0.587879 Na\n0.965300 0.312587 0.398026 Sb\n0.534700 0.312587 0.898026 Sb\n0.465300 0.687413 0.101974 Sb\n0.034700 0.687413 0.601974 Sb\n0.738283 0.040514 0.012861 H\n0.125213 0.017737 0.357267 H\n0.789246 0.031817 0.239461 H\n0.761717 0.040514 0.512861 H\n0.835565 0.059546 0.161680 H\n0.374787 0.017737 0.857267 H\n0.327699 0.066898 0.103076 H\n0.710754 0.031817 0.739461 H\n0.664435 0.059546 0.661680 H\n0.294675 0.087395 0.183951 H\n0.113621 0.091086 0.467408 H\n0.362397 0.122558 0.058126 H\n0.172301 0.066898 0.603076 H\n0.690402 0.134070 0.127714 H\n0.356598 0.105787 0.486743 H\n0.205325 0.087395 0.683951 H\n0.386379 0.091086 0.967408 H\n0.137603 0.122558 0.558126 H\n0.619370 0.152893 0.229032 H\n0.809598 0.134070 0.627714 H\n0.143402 0.105787 0.986743 H\n0.791653 0.165448 0.265879 H\n0.111224 0.177906 0.206070 H\n0.396865 0.170243 0.309146 H\n0.880630 0.152893 0.729032 H\n0.708347 0.165448 0.765879 H\n0.272649 0.224544 0.091650 H\n0.388776 0.177906 0.706070 H\n0.292408 0.216713 0.266372 H\n0.103135 0.170243 0.809146 H\n0.146753 0.227240 0.307232 H\n0.294496 0.250772 0.177310 H\n0.227351 0.224544 0.591650 H\n0.858101 0.253476 0.072503 H\n0.207592 0.216713 0.766372 H\n0.353247 0.227240 0.807232 H\n0.205504 0.250772 0.677310 H\n0.641899 0.253476 0.572503 H\n0.735059 0.307647 0.032416 H\n0.201544 0.326838 0.023861 H\n0.783929 0.314936 0.188188 H\n0.764941 0.307647 0.532416 H\n0.645311 0.354523 0.075792 H\n0.298456 0.326838 0.523861 H\n0.899575 0.365083 0.146924 H\n0.716071 0.314936 0.688188 H\n0.111659 0.344147 0.489766 H\n0.854689 0.354523 0.575792 H\n0.600425 0.365083 0.646924 H\n0.651487 0.414546 0.156817 H\n0.388341 0.344147 0.989766 H\n0.851858 0.422654 0.248908 H\n0.331511 0.468108 0.018666 H\n0.342833 0.429267 0.232334 H\n0.848513 0.414546 0.656817 H\n0.974823 0.450402 0.290503 H\n0.648142 0.422654 0.748908 H\n0.168489 0.468108 0.518666 H\n0.157167 0.429267 0.732334 H\n0.525177 0.450402 0.790503 H\n0.474823 0.549598 0.209497 H\n0.842833 0.570733 0.267666 H\n0.831511 0.531892 0.481334 H\n0.351858 0.577346 0.251092 H\n0.025177 0.549598 0.709497 H\n0.151487 0.585454 0.343183 H\n0.657167 0.570733 0.767666 H\n0.668489 0.531892 0.981334 H\n0.148142 0.577346 0.751092 H\n0.611659 0.655853 0.010234 H\n0.348513 0.585454 0.843183 H\n0.399575 0.634917 0.353076 H\n0.145311 0.645477 0.424208 H\n0.888341 0.655853 0.510234 H\n0.283929 0.685064 0.311812 H\n0.100425 0.634917 0.853076 H\n0.701544 0.673162 0.476139 H\n0.354689 0.645477 0.924208 H\n0.235059 0.692353 0.467584 H\n0.216071 0.685064 0.811812 H\n0.798456 0.673162 0.976139 H\n0.264941 0.692353 0.967584 H\n0.358101 0.746524 0.427497 H\n0.794496 0.749228 0.322690 H\n0.646753 0.772760 0.192768 H\n0.792408 0.783287 0.233628 H\n0.141899 0.746524 0.927497 H\n0.772649 0.775456 0.408350 H\n0.705504 0.749228 0.822690 H\n0.853247 0.772760 0.692768 H\n0.896865 0.829757 0.190854 H\n0.707592 0.783287 0.733628 H\n0.611224 0.822094 0.293930 H\n0.727351 0.775456 0.908350 H\n0.291653 0.834552 0.234121 H\n0.119370 0.847107 0.270968 H\n0.603135 0.829757 0.690854 H\n0.888776 0.822094 0.793930 H\n0.208347 0.834552 0.734121 H\n0.856598 0.894213 0.013257 H\n0.190402 0.865930 0.372286 H\n0.380630 0.847107 0.770968 H\n0.862397 0.877442 0.441874 H\n0.613621 0.908914 0.032592 H\n0.794675 0.912605 0.316049 H\n0.643402 0.894213 0.513257 H\n0.309598 0.865930 0.872286 H\n0.827699 0.933102 0.396924 H\n0.637603 0.877442 0.941874 H\n0.886379 0.908914 0.532592 H\n0.705325 0.912605 0.816049 H\n0.335565 0.940454 0.338320 H\n0.289246 0.968183 0.260539 H\n0.672301 0.933102 0.896924 H\n0.625213 0.982263 0.142733 H\n0.164435 0.940454 0.838320 H\n0.238283 0.959486 0.487139 H\n0.210754 0.968183 0.760539 H\n0.874787 0.982263 0.642733 H\n0.261717 0.959486 0.987139 H\n0.791565 0.170859 0.349455 S\n0.708435 0.170859 0.849455 S\n0.773112 0.240556 0.457785 S\n0.726888 0.240556 0.957785 S\n0.295187 0.469562 0.114174 S\n0.204813 0.469562 0.614174 S\n0.795187 0.530438 0.385826 S\n0.704813 0.530438 0.885826 S\n0.273112 0.759444 0.042215 S\n0.226888 0.759444 0.542215 S\n0.291565 0.829141 0.150545 S\n0.208435 0.829141 0.650545 S\n0.755174 0.043495 0.135892 N\n0.262253 0.044610 0.470200 N\n0.744826 0.043495 0.635892 N\n0.237747 0.044610 0.970200 N\n0.260714 0.128515 0.081715 N\n0.776827 0.133839 0.237478 N\n0.239286 0.128515 0.581715 N\n0.272312 0.175935 0.198082 N\n0.723173 0.133839 0.737478 N\n0.227688 0.175935 0.698082 N\n0.299490 0.240354 0.295517 N\n0.200510 0.240354 0.795517 N\n0.783445 0.335257 0.059935 N\n0.716555 0.335257 0.559935 N\n0.261255 0.392732 0.003128 N\n0.801016 0.395511 0.169269 N\n0.238745 0.392732 0.503128 N\n0.698984 0.395511 0.669269 N\n0.836387 0.470947 0.274908 N\n0.663613 0.470947 0.774908 N\n0.336387 0.529053 0.225092 N\n0.163613 0.529053 0.725092 N\n0.301016 0.604489 0.330731 N\n0.761255 0.607268 0.496872 N\n0.198984 0.604489 0.830731 N\n0.738745 0.607268 0.996872 N\n0.283445 0.664743 0.440065 N\n0.216555 0.664743 0.940065 N\n0.799490 0.759646 0.204483 N\n0.700510 0.759646 0.704483 N\n0.772312 0.824065 0.301918 N\n0.276827 0.866161 0.262522 N\n0.727688 0.824065 0.801918 N\n0.760714 0.871485 0.418285 N\n0.223173 0.866161 0.762522 N\n0.739286 0.871485 0.918285 N\n0.762253 0.955390 0.029800 N\n0.255174 0.956505 0.364108 N\n0.737747 0.955390 0.529800 N\n0.244826 0.956505 0.864108 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Na",
"Sb",
"H",
"S",
"N"
],
"chemical_system": "H-N-Na-S-Sb",
"density": 1.4480715610920765,
"density_atomic": 0.08964055455125781,
"volume": 2097.2650263168416,
"volume_molar": 6.718098510375066,
"formula_full": "Na12 Sb4 H120 S12 N40",
"formula_reduced": "Na3SbH30S3N10",
"formula_anonymous": "AB3C3D10E30",
"energy": -920.25522889,
"energy_per_atom": -4.89497462175532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.77922889,
"band_gap": 2.5157,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.750000Z",
"spacegroup": 14
},
{
"id": "mp-1199747",
"created_at": "2022-09-04T14:45:57.174686Z",
"structure_string": "Li8 Mg4 B16 H136 N24\n1.0\n10.845711 0.000000 0.000000\n0.000000 10.845711 0.000000\n0.000000 0.000000 13.962449\nLi Mg B H N\n8 4 16 136 24\ndirect\n0.493366 0.000313 0.371817 Li\n0.506634 0.999687 0.871817 Li\n0.500313 0.006634 0.621817 Li\n0.499687 0.993366 0.121817 Li\n0.999687 0.506634 0.128183 Li\n0.000313 0.493366 0.628183 Li\n0.006634 0.500313 0.378183 Li\n0.993366 0.499687 0.878183 Li\n0.510207 0.510207 0.500000 Mg\n0.489793 0.489793 0.000000 Mg\n0.010207 0.989793 0.750000 Mg\n0.989793 0.010207 0.250000 Mg\n0.439570 0.835327 0.251139 B\n0.560430 0.164673 0.751139 B\n0.335327 0.060430 0.501139 B\n0.664673 0.939570 0.001139 B\n0.164673 0.560430 0.248861 B\n0.835327 0.439570 0.748861 B\n0.060430 0.335327 0.498861 B\n0.939570 0.664673 0.998861 B\n0.655697 0.941673 0.498912 B\n0.344303 0.058327 0.998912 B\n0.441673 0.844303 0.748912 B\n0.558327 0.155697 0.248912 B\n0.058327 0.344303 0.001088 B\n0.941673 0.655697 0.501088 B\n0.844303 0.441673 0.251088 B\n0.155697 0.558327 0.751088 B\n0.688299 0.659374 0.417709 H\n0.311701 0.340626 0.917709 H\n0.159374 0.811701 0.667709 H\n0.840626 0.188299 0.167709 H\n0.340626 0.311701 0.082291 H\n0.659374 0.688299 0.582291 H\n0.811701 0.159374 0.332291 H\n0.188299 0.840626 0.832291 H\n0.662505 0.549611 0.341266 H\n0.337495 0.450389 0.841266 H\n0.049611 0.837495 0.591266 H\n0.950389 0.162505 0.091266 H\n0.450389 0.337495 0.158734 H\n0.549611 0.662505 0.658734 H\n0.837495 0.049611 0.408734 H\n0.162505 0.950389 0.908734 H\n0.568302 0.668001 0.347142 H\n0.431698 0.331999 0.847142 H\n0.168001 0.931698 0.597142 H\n0.831999 0.068302 0.097142 H\n0.331999 0.431698 0.152858 H\n0.668001 0.568302 0.652858 H\n0.931698 0.168001 0.402858 H\n0.068302 0.831999 0.902858 H\n0.360362 0.448463 0.344136 H\n0.639638 0.551537 0.844136 H\n0.948463 0.139638 0.594136 H\n0.051537 0.860362 0.094136 H\n0.551537 0.639638 0.155864 H\n0.448463 0.360362 0.655864 H\n0.139638 0.948463 0.405864 H\n0.860362 0.051537 0.905864 H\n0.365217 0.327145 0.413104 H\n0.634783 0.672855 0.913104 H\n0.827145 0.134783 0.663104 H\n0.172855 0.865217 0.163104 H\n0.672855 0.634783 0.086896 H\n0.327145 0.365217 0.586896 H\n0.134783 0.827145 0.336896 H\n0.865217 0.172855 0.836896 H\n0.479035 0.354544 0.341268 H\n0.520965 0.645456 0.841268 H\n0.854544 0.020965 0.591268 H\n0.145456 0.979035 0.091268 H\n0.645456 0.520965 0.158732 H\n0.354544 0.479035 0.658732 H\n0.020965 0.854544 0.408732 H\n0.979035 0.145456 0.908732 H\n0.275750 0.632436 0.495892 H\n0.724250 0.367564 0.995892 H\n0.132436 0.224250 0.745892 H\n0.867564 0.775750 0.245892 H\n0.367564 0.724250 0.004108 H\n0.632436 0.275750 0.504108 H\n0.224250 0.132436 0.254108 H\n0.775750 0.867564 0.754108 H\n0.377044 0.733027 0.532542 H\n0.622956 0.266973 0.032542 H\n0.233027 0.122956 0.782542 H\n0.766973 0.877044 0.282542 H\n0.266973 0.622956 0.967458 H\n0.733027 0.377044 0.467458 H\n0.122956 0.233027 0.217458 H\n0.877044 0.766973 0.717458 H\n0.366049 0.700670 0.419031 H\n0.633951 0.299330 0.919031 H\n0.200670 0.133951 0.669031 H\n0.799330 0.866049 0.169031 H\n0.299330 0.633951 0.080969 H\n0.700670 0.366049 0.580969 H\n0.133951 0.200670 0.330969 H\n0.866049 0.799330 0.830969 H\n0.387506 0.861009 0.175449 H\n0.612494 0.138991 0.675449 H\n0.361009 0.112494 0.425449 H\n0.638991 0.887506 0.925449 H\n0.138991 0.612494 0.324551 H\n0.861009 0.387506 0.824551 H\n0.112494 0.361009 0.574551 H\n0.887506 0.638991 0.074551 H\n0.376276 0.873022 0.318317 H\n0.623724 0.126978 0.818317 H\n0.373022 0.123724 0.568317 H\n0.626978 0.876276 0.068317 H\n0.126978 0.623724 0.181683 H\n0.873022 0.376276 0.681683 H\n0.123724 0.373022 0.431683 H\n0.876276 0.626978 0.931683 H\n0.543336 0.881475 0.253586 H\n0.456664 0.118525 0.753586 H\n0.381475 0.956664 0.503586 H\n0.618525 0.043336 0.003586 H\n0.118525 0.456664 0.246414 H\n0.881475 0.543336 0.746414 H\n0.956664 0.381475 0.496414 H\n0.043336 0.618525 0.996414 H\n0.448076 0.722889 0.256681 H\n0.551924 0.277111 0.756681 H\n0.222889 0.051924 0.506681 H\n0.777111 0.948076 0.006681 H\n0.277111 0.551924 0.243319 H\n0.722889 0.448076 0.743319 H\n0.051924 0.222889 0.493319 H\n0.948076 0.777111 0.993319 H\n0.628352 0.895501 0.576447 H\n0.371648 0.104499 0.076447 H\n0.395501 0.871648 0.826447 H\n0.604499 0.128352 0.326447 H\n0.104499 0.371648 0.923553 H\n0.895501 0.628352 0.423553 H\n0.871648 0.395501 0.173553 H\n0.128352 0.604499 0.673553 H\n0.621403 0.049869 0.495174 H\n0.378597 0.950131 0.995174 H\n0.549869 0.878597 0.745174 H\n0.450131 0.121403 0.245174 H\n0.950131 0.378597 0.004826 H\n0.049869 0.621403 0.504826 H\n0.878597 0.549869 0.254826 H\n0.121403 0.450131 0.754826 H\n0.608521 0.880390 0.434571 H\n0.391479 0.119610 0.934571 H\n0.380390 0.891479 0.684571 H\n0.619610 0.108521 0.184571 H\n0.119610 0.391479 0.065429 H\n0.880390 0.608521 0.565429 H\n0.891479 0.380390 0.315429 H\n0.108521 0.619610 0.815429 H\n0.768037 0.935935 0.490747 H\n0.231963 0.064065 0.990747 H\n0.435935 0.731963 0.740747 H\n0.564065 0.268037 0.240747 H\n0.064065 0.231963 0.009253 H\n0.935935 0.768037 0.509253 H\n0.731963 0.435935 0.259253 H\n0.268037 0.564065 0.759253 H\n0.618912 0.607953 0.388260 N\n0.381088 0.392047 0.888260 N\n0.107953 0.881088 0.638260 N\n0.892047 0.118912 0.138260 N\n0.392047 0.381088 0.111740 N\n0.607953 0.618912 0.611740 N\n0.881088 0.107953 0.361740 N\n0.118912 0.892047 0.861740 N\n0.418196 0.397324 0.386889 N\n0.581804 0.602676 0.886889 N\n0.897324 0.081804 0.636889 N\n0.102676 0.918196 0.136889 N\n0.602676 0.581804 0.113111 N\n0.397324 0.418196 0.613111 N\n0.081804 0.897324 0.363111 N\n0.918196 0.102676 0.863111 N\n0.364609 0.661311 0.485778 N\n0.635391 0.338689 0.985778 N\n0.161311 0.135391 0.735778 N\n0.838689 0.864609 0.235778 N\n0.338689 0.635391 0.014222 N\n0.661311 0.364609 0.514222 N\n0.135391 0.161311 0.264222 N\n0.864609 0.838689 0.764222 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Li",
"Mg",
"B",
"H",
"N"
],
"chemical_system": "B-H-Li-Mg-N",
"density": 0.8077909830225506,
"density_atomic": 0.11446697179829089,
"volume": 1642.3951559694099,
"volume_molar": 5.26102915573933,
"formula_full": "Li8 Mg4 B16 H136 N24",
"formula_reduced": "Li2MgB4(H17N3)2",
"formula_anonymous": "AB2C4D6E34",
"energy": -864.11075597,
"energy_per_atom": -4.596333808351064,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.44675597,
"band_gap": 5.4504,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001258,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.497000Z",
"spacegroup": 96
},
{
"id": "mp-720469",
"created_at": "2022-09-04T14:45:40.215331Z",
"structure_string": "H24 Os20 Pt8 C68 O68\n1.0\n16.410711 0.000000 0.000000\n0.000000 9.701483 0.000000\n0.000000 0.402680 19.553079\nH Os Pt C O\n24 20 8 68 68\ndirect\n0.595028 0.559000 0.086797 H\n0.904972 0.059000 0.586797 H\n0.404972 0.441000 0.913203 H\n0.095028 0.941000 0.413203 H\n0.452681 0.482789 0.130580 H\n0.047319 0.982789 0.630580 H\n0.547319 0.517211 0.869420 H\n0.952681 0.017211 0.369420 H\n0.562851 0.299364 0.080612 H\n0.937149 0.799364 0.580612 H\n0.437149 0.700636 0.919388 H\n0.062851 0.200636 0.419388 H\n0.631332 0.230836 0.261281 H\n0.868668 0.730836 0.761281 H\n0.368668 0.769164 0.738719 H\n0.131332 0.269164 0.238719 H\n0.654804 0.522318 0.276257 H\n0.845196 0.022318 0.776257 H\n0.345196 0.477682 0.723743 H\n0.154804 0.977682 0.223743 H\n0.714240 0.312951 0.340197 H\n0.785760 0.812951 0.840197 H\n0.285760 0.687049 0.659803 H\n0.214240 0.187049 0.159803 H\n0.647996 0.399587 0.111434 Os\n0.852004 0.899587 0.611434 Os\n0.352004 0.600413 0.888566 Os\n0.147996 0.100413 0.388566 Os\n0.531025 0.599049 0.158998 Os\n0.968975 0.099049 0.658998 Os\n0.468975 0.400951 0.841002 Os\n0.031025 0.900951 0.341002 Os\n0.485505 0.304301 0.147294 Os\n0.014495 0.804301 0.647294 Os\n0.514495 0.695699 0.852706 Os\n0.985505 0.195699 0.352706 Os\n0.631848 0.190504 0.351832 Os\n0.868152 0.690504 0.851832 Os\n0.368152 0.809496 0.648168 Os\n0.131848 0.309496 0.148168 Os\n0.682506 0.483417 0.365944 Os\n0.817494 0.983417 0.865944 Os\n0.317494 0.516583 0.634056 Os\n0.182506 0.016583 0.134056 Os\n0.592275 0.395608 0.244381 Pt\n0.907725 0.895608 0.744381 Pt\n0.407725 0.604392 0.755619 Pt\n0.092275 0.104392 0.255619 Pt\n0.527198 0.394540 0.390374 Pt\n0.972802 0.894540 0.890374 Pt\n0.472802 0.605460 0.609626 Pt\n0.027198 0.105460 0.109626 Pt\n0.436324 0.279242 0.413393 C\n0.063676 0.779242 0.913393 C\n0.563676 0.720758 0.586607 C\n0.936324 0.220758 0.086607 C\n0.487576 0.573465 0.412463 C\n0.012424 0.073465 0.912463 C\n0.512424 0.426535 0.587537 C\n0.987576 0.926535 0.087537 C\n0.683916 0.402196 0.018955 C\n0.816084 0.902196 0.518955 C\n0.316084 0.597804 0.981045 C\n0.183916 0.097804 0.481045 C\n0.698690 0.225370 0.130258 C\n0.801310 0.725370 0.630258 C\n0.301310 0.774630 0.869742 C\n0.198690 0.274630 0.369742 C\n0.741919 0.499565 0.140823 C\n0.758081 0.999565 0.640823 C\n0.258081 0.500435 0.859177 C\n0.241919 0.000435 0.359177 C\n0.483573 0.727012 0.094741 C\n0.016427 0.227012 0.594741 C\n0.516427 0.272988 0.905259 C\n0.983573 0.772988 0.405259 C\n0.456863 0.641891 0.231021 C\n0.043137 0.141891 0.731021 C\n0.543137 0.358109 0.768979 C\n0.956863 0.858109 0.268979 C\n0.611960 0.724535 0.189833 C\n0.888040 0.224535 0.689833 C\n0.388040 0.275465 0.810167 C\n0.111960 0.775465 0.310167 C\n0.517438 0.116756 0.160302 C\n0.982562 0.616756 0.660302 C\n0.482562 0.883244 0.839698 C\n0.017438 0.383244 0.339698 C\n0.408860 0.289719 0.220424 C\n0.091140 0.789719 0.720424 C\n0.591140 0.710281 0.779576 C\n0.908860 0.210281 0.279576 C\n0.408689 0.271059 0.075743 C\n0.091311 0.771059 0.575743 C\n0.591311 0.728941 0.924257 C\n0.908689 0.228941 0.424257 C\n0.641785 0.139085 0.446812 C\n0.858215 0.639085 0.946812 C\n0.358215 0.860915 0.553188 C\n0.141785 0.360915 0.053188 C\n0.714027 0.063161 0.322887 C\n0.785973 0.563161 0.822887 C\n0.285973 0.936839 0.677113 C\n0.214027 0.436839 0.177113 C\n0.544089 0.065658 0.338409 C\n0.955911 0.565658 0.838409 C\n0.455911 0.934342 0.661591 C\n0.044089 0.434342 0.161591 C\n0.651602 0.671265 0.372635 C\n0.848398 0.171265 0.872635 C\n0.348398 0.328735 0.627365 C\n0.151602 0.828735 0.127365 C\n0.702114 0.463961 0.462442 C\n0.797886 0.963961 0.962442 C\n0.297886 0.536039 0.537558 C\n0.202114 0.036039 0.037558 C\n0.792265 0.525784 0.339294 C\n0.707735 0.025784 0.839294 C\n0.207735 0.474216 0.660706 C\n0.292265 0.974216 0.160706 C\n0.382275 0.216189 0.435750 O\n0.117725 0.716189 0.935750 O\n0.617725 0.783811 0.564250 O\n0.882275 0.283811 0.064250 O\n0.463373 0.681197 0.426642 O\n0.036627 0.181197 0.926642 O\n0.536627 0.318803 0.573358 O\n0.963373 0.818803 0.073358 O\n0.706749 0.402234 0.962593 O\n0.793251 0.902234 0.462593 O\n0.293251 0.597766 0.037407 O\n0.206749 0.097766 0.537407 O\n0.725802 0.118178 0.143650 O\n0.774198 0.618178 0.643650 O\n0.274198 0.881822 0.856350 O\n0.225802 0.381822 0.356350 O\n0.798288 0.556980 0.161422 O\n0.701712 0.056980 0.661422 O\n0.201712 0.443020 0.838578 O\n0.298288 0.943020 0.338578 O\n0.456577 0.806834 0.055689 O\n0.043423 0.306834 0.555689 O\n0.543423 0.193166 0.944311 O\n0.956577 0.693166 0.444311 O\n0.410254 0.663898 0.273844 O\n0.089746 0.163898 0.773844 O\n0.589746 0.336102 0.726156 O\n0.910254 0.836102 0.226156 O\n0.662498 0.797871 0.208669 O\n0.837502 0.297871 0.708669 O\n0.337502 0.202129 0.791331 O\n0.162498 0.702129 0.291331 O\n0.541081 0.004748 0.166538 O\n0.958919 0.504748 0.666538 O\n0.458919 0.995252 0.833462 O\n0.041081 0.495252 0.333462 O\n0.364417 0.273723 0.266023 O\n0.135583 0.773723 0.766023 O\n0.635583 0.726277 0.733977 O\n0.864417 0.226277 0.233977 O\n0.361774 0.250113 0.032585 O\n0.138226 0.750113 0.532585 O\n0.638226 0.749887 0.967415 O\n0.861774 0.249887 0.467415 O\n0.648579 0.101205 0.503350 O\n0.851421 0.601205 0.003350 O\n0.351421 0.898795 0.496650 O\n0.148579 0.398795 0.996650 O\n0.764492 0.987440 0.305757 O\n0.735508 0.487440 0.805757 O\n0.235508 0.012560 0.694243 O\n0.264492 0.512560 0.194243 O\n0.489791 0.992245 0.328025 O\n0.010209 0.492245 0.828025 O\n0.510209 0.007755 0.671975 O\n0.989791 0.507755 0.171975 O\n0.630964 0.785874 0.374153 O\n0.869036 0.285874 0.874153 O\n0.369036 0.214126 0.625847 O\n0.130964 0.714126 0.125847 O\n0.712253 0.460220 0.521268 O\n0.787747 0.960220 0.021268 O\n0.287747 0.539780 0.478732 O\n0.212253 0.039780 0.978732 O\n0.858182 0.554497 0.322390 O\n0.641818 0.054497 0.822390 O\n0.141818 0.445503 0.677610 O\n0.358182 0.945503 0.177610 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.8908372948866976,
"density_atomic": 0.06039168816755043,
"volume": 3113.011172637096,
"volume_molar": 9.971803972911305,
"formula_full": "H24 Os20 Pt8 C68 O68",
"formula_reduced": "H6Os5Pt2(CO)17",
"formula_anonymous": "A2B5C6D17E17",
"energy": -1468.99826412,
"energy_per_atom": -7.813820553829787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.28226412,
"band_gap": 1.7221000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002486,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.440000Z",
"spacegroup": 14
},
{
"id": "mp-707501",
"created_at": "2022-09-04T14:45:57.086670Z",
"structure_string": "Cd4 H96 C16 Br24 N48\n1.0\n19.701827 0.000000 0.000000\n0.000000 8.362060 0.000000\n0.000000 3.456936 14.774124\nCd H C Br N\n4 96 16 24 48\ndirect\n0.115311 0.945406 0.266079 Cd\n0.615311 0.554594 0.233921 Cd\n0.884689 0.054594 0.733921 Cd\n0.384689 0.445406 0.766079 Cd\n0.811494 0.834196 0.461841 H\n0.311494 0.665804 0.038159 H\n0.188506 0.165804 0.538159 H\n0.688506 0.334196 0.961841 H\n0.768520 0.753098 0.379517 H\n0.268520 0.746902 0.120483 H\n0.231480 0.246902 0.620483 H\n0.731480 0.253098 0.879517 H\n0.713861 0.945698 0.258236 H\n0.213861 0.554302 0.241764 H\n0.286139 0.054302 0.741764 H\n0.786139 0.445698 0.758236 H\n0.693736 0.136777 0.277275 H\n0.193736 0.363223 0.222725 H\n0.306264 0.863223 0.722725 H\n0.806264 0.636777 0.777275 H\n0.763180 0.244799 0.380639 H\n0.263180 0.255201 0.119361 H\n0.236820 0.755201 0.619361 H\n0.736820 0.744799 0.880639 H\n0.802379 0.099481 0.467427 H\n0.302379 0.400519 0.032573 H\n0.197621 0.900519 0.532573 H\n0.697621 0.599481 0.967427 H\n0.951824 0.659135 0.688537 H\n0.451824 0.840865 0.811463 H\n0.048176 0.340865 0.311463 H\n0.548176 0.159135 0.188537 H\n0.977014 0.456490 0.727170 H\n0.477014 0.043510 0.772830 H\n0.022986 0.543510 0.272830 H\n0.522986 0.956490 0.227170 H\n0.050373 0.339540 0.628555 H\n0.550373 0.160460 0.871445 H\n0.949627 0.660460 0.371445 H\n0.449627 0.839540 0.128555 H\n0.089344 0.478110 0.539045 H\n0.589344 0.021890 0.960955 H\n0.910656 0.521890 0.460955 H\n0.410656 0.978110 0.039045 H\n0.006143 0.832321 0.565616 H\n0.506143 0.667679 0.934384 H\n0.993857 0.167679 0.434384 H\n0.493857 0.332321 0.065616 H\n0.058922 0.741954 0.497021 H\n0.558922 0.758046 0.002979 H\n0.941078 0.258046 0.502979 H\n0.441078 0.241954 0.997021 H\n0.939454 0.092152 0.009682 H\n0.439454 0.407848 0.490318 H\n0.060546 0.907848 0.990318 H\n0.560546 0.592152 0.509682 H\n0.972124 0.973431 0.111775 H\n0.472124 0.526569 0.388225 H\n0.027876 0.026569 0.888225 H\n0.527876 0.473431 0.611775 H\n0.817182 0.787353 0.191675 H\n0.317182 0.712647 0.308325 H\n0.182818 0.212647 0.808325 H\n0.682818 0.287353 0.691675 H\n0.891237 0.871030 0.226485 H\n0.391237 0.628970 0.273515 H\n0.108763 0.128970 0.773515 H\n0.608763 0.371030 0.726485 H\n0.831473 0.012784 0.962366 H\n0.331473 0.487216 0.537634 H\n0.168527 0.987216 0.037634 H\n0.668527 0.512784 0.462366 H\n0.771718 0.940468 0.048631 H\n0.271718 0.559532 0.451369 H\n0.228282 0.059532 0.951369 H\n0.728282 0.440468 0.548631 H\n0.166748 0.411182 0.986557 H\n0.666748 0.088818 0.513443 H\n0.833252 0.588818 0.013443 H\n0.333252 0.911182 0.486557 H\n0.217408 0.504511 0.894313 H\n0.717408 0.995489 0.605687 H\n0.782592 0.495489 0.105687 H\n0.282592 0.004511 0.394313 H\n0.169522 0.699510 0.778409 H\n0.669522 0.800490 0.721591 H\n0.830478 0.300490 0.221591 H\n0.330478 0.199510 0.278409 H\n0.082371 0.732075 0.768676 H\n0.582371 0.767925 0.731324 H\n0.917629 0.267925 0.231324 H\n0.417629 0.232075 0.268676 H\n0.051992 0.434162 0.977537 H\n0.551992 0.065838 0.522463 H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
"volume_molar": 7.796767316896046,
"formula_full": "Cd4 H96 C16 Br24 N48",
"formula_reduced": "CdH24C4(BrN2)6",
"formula_anonymous": "AB4C6D12E24",
"energy": -1023.49105344,
"energy_per_atom": -5.444101348085106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -993.34705344,
"band_gap": 3.4789,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0161922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.893000Z",
"spacegroup": 14
},
{
"id": "mp-1199711",
"created_at": "2022-09-04T14:47:30.689089Z",
"structure_string": "Si72 O116\n1.0\n-0.065724 0.000000 -14.441575\n0.000000 -13.966019 0.000000\n-18.537435 0.000000 -4.466356\nSi O\n72 116\ndirect\n0.217706 -0.000000 0.282932 Si\n0.782294 -0.000000 0.717068 Si\n0.998882 -0.000000 0.374033 Si\n0.001118 -0.000000 0.625967 Si\n0.033089 0.803466 0.421464 Si\n0.033089 0.196534 0.421464 Si\n0.966911 0.196534 0.578536 Si\n0.966911 0.803466 0.578536 Si\n0.033317 0.710030 0.269195 Si\n0.033317 0.289970 0.269195 Si\n0.966683 0.289970 0.730805 Si\n0.966683 0.710030 0.730805 Si\n0.057593 0.500000 0.220054 Si\n0.942407 0.500000 0.779946 Si\n0.237804 0.789232 0.222550 Si\n0.237804 0.210768 0.222550 Si\n0.762196 0.210768 0.777450 Si\n0.762196 0.789232 0.777450 Si\n0.386330 0.690911 0.101665 Si\n0.386330 0.309089 0.101665 Si\n0.613670 0.309089 0.898335 Si\n0.613670 0.690911 0.898335 Si\n0.317961 -0.000000 0.412752 Si\n0.682039 0.000000 0.587248 Si\n0.683137 0.000000 0.241239 Si\n0.316863 -0.000000 0.758761 Si\n0.677787 0.792605 0.181783 Si\n0.677787 0.207396 0.181783 Si\n0.322213 0.207396 0.818217 Si\n0.322213 0.792605 0.818217 Si\n0.614341 0.691425 0.065138 Si\n0.614341 0.308575 0.065138 Si\n0.385659 0.308575 0.934862 Si\n0.385659 0.691425 0.934862 Si\n0.543897 0.000000 0.393500 Si\n0.456103 -0.000000 0.606500 Si\n0.584093 0.794540 0.436463 Si\n0.584093 0.205460 0.436463 Si\n0.415907 0.205460 0.563537 Si\n0.415907 0.794540 0.563537 Si\n0.527518 0.705593 0.304838 Si\n0.527518 0.294407 0.304838 Si\n0.472482 0.294407 0.695162 Si\n0.472482 0.705593 0.695162 Si\n0.676962 0.500000 0.124448 Si\n0.323038 0.500000 0.875552 Si\n0.509180 0.500000 0.269198 Si\n0.490820 0.500000 0.730802 Si\n0.224241 0.795849 0.454989 Si\n0.224241 0.204151 0.454989 Si\n0.775759 0.204151 0.545011 Si\n0.775759 0.795849 0.545011 Si\n0.806266 0.000000 0.354272 Si\n0.193734 0.000000 0.645728 Si\n0.795741 0.799305 0.410344 Si\n0.795741 0.200695 0.410344 Si\n0.204259 0.200695 0.589656 Si\n0.204259 0.799305 0.589656 Si\n0.827112 0.697522 0.266932 Si\n0.827112 0.302478 0.266932 Si\n0.172888 0.302478 0.733068 Si\n0.172888 0.697522 0.733068 Si\n0.847568 0.500000 0.212989 Si\n0.152432 0.500000 0.787011 Si\n0.307527 0.678451 0.349944 Si\n0.307527 0.321549 0.349944 Si\n0.692473 0.321549 0.650056 Si\n0.692473 0.678451 0.650056 Si\n0.285403 0.500000 0.181442 Si\n0.714597 0.500000 0.818558 Si\n0.333850 0.500000 0.299135 Si\n0.666150 0.500000 0.700865 Si\n0.238293 0.096087 0.234901 O\n0.238293 0.903913 0.234901 O\n0.761707 0.903913 0.765099 O\n0.761707 0.096087 0.765099 O\n0.105736 0.000000 0.324556 O\n0.894264 -0.000000 0.675444 O\n0.290226 0.000000 0.335670 O\n0.709774 0.000000 0.664330 O\n0.924043 0.000000 0.322666 O\n0.075957 0.000000 0.677334 O\n0.977641 0.094114 0.426315 O\n0.977641 0.905886 0.426315 O\n0.022359 0.905886 0.573685 O\n0.022359 0.094114 0.573685 O\n0.145719 0.825312 0.407788 O\n0.145719 0.174688 0.407788 O\n0.854281 0.174688 0.592212 O\n0.854281 0.825312 0.592212 O\n-0.000000 0.748776 0.500000 O\n-0.000000 0.251224 0.500000 O\n0.013360 0.742244 0.354313 O\n0.013360 0.257756 0.354313 O\n0.986640 0.257756 0.645687 O\n0.986640 0.742244 0.645687 O\n0.939712 0.737066 0.238376 O\n0.939712 0.262934 0.238376 O\n0.060288 0.262934 0.761624 O\n0.060288 0.737066 0.761624 O\n0.129026 0.758343 0.217969 O\n0.129026 0.241657 0.217969 O\n0.870974 0.241657 0.782031 O\n0.870974 0.758343 0.782031 O\n0.042511 0.594047 0.271929 O\n0.042511 0.405953 0.271929 O\n0.957489 0.405953 0.728071 O\n0.957489 0.594047 0.728071 O\n0.969024 0.500000 0.176796 O\n0.030976 0.500000 0.823204 O\n0.171081 0.500000 0.176640 O\n0.828919 0.500000 0.823360 O\n0.258053 0.720860 0.286792 O\n0.258053 0.279140 0.286792 O\n0.741947 0.279140 0.713208 O\n0.741947 0.720860 0.713208 O\n0.322944 0.774591 0.150351 O\n0.322944 0.225409 0.150351 O\n0.677056 0.225409 0.849649 O\n0.677056 0.774591 0.849649 O\n0.375770 0.709014 0.020041 O\n0.375770 0.290986 0.020041 O\n0.624230 0.290986 0.979959 O\n0.624230 0.709014 0.979959 O\n0.499286 0.690933 0.103845 O\n0.499286 0.309067 0.103845 O\n0.500714 0.309067 0.896155 O\n0.500714 0.690933 0.896155 O\n0.338076 0.590950 0.134947 O\n0.338076 0.409050 0.134947 O\n0.661924 0.409050 0.865053 O\n0.661924 0.590950 0.865053 O\n0.431509 -0.000000 0.401700 O\n0.568491 -0.000000 0.598300 O\n0.281118 0.099635 0.455121 O\n0.281118 0.900365 0.455121 O\n0.718882 0.900365 0.544879 O\n0.718882 0.099635 0.544879 O\n0.588215 -0.000000 0.307318 O\n0.411785 0.000000 0.692682 O\n0.683123 0.907068 0.191048 O\n0.683123 0.092932 0.191048 O\n0.316877 0.092932 0.808952 O\n0.316877 0.907068 0.808952 O\n0.775611 0.000000 0.275998 O\n0.224389 -0.000000 0.724002 O\n0.765898 0.743353 0.210408 O\n0.765898 0.256647 0.210408 O\n0.234102 0.256647 0.789592 O\n0.234102 0.743353 0.789592 O\n0.674591 0.773014 0.097861 O\n0.674591 0.226986 0.097861 O\n0.325409 0.226986 0.902139 O\n0.325409 0.773014 0.902139 O\n0.574942 0.748841 0.225932 O\n0.574942 0.251159 0.225932 O\n0.425058 0.251159 0.774068 O\n0.425058 0.748841 0.774068 O\n0.670103 0.592601 0.074668 O\n0.670103 0.407399 0.074668 O\n0.329897 0.407399 0.925332 O\n0.329897 0.592601 0.925332 O\n0.578675 0.909868 0.434421 O\n0.578675 0.090132 0.434421 O\n0.421325 0.090132 0.565579 O\n0.421325 0.909868 0.565579 O\n0.584149 0.756209 0.357599 O\n0.584149 0.243791 0.357599 O\n0.415851 0.243791 0.642401 O\n0.415851 0.756209 0.642401 O\n0.500000 0.749870 0.500000 O\n0.500000 0.250130 0.500000 O\n0.684888 0.759250 0.449623 O\n0.684888 0.240750 0.449623 O\n0.315112 0.240750 0.550377 O\n0.315112 0.759250 0.550377 O\n0.414757 0.728574 0.331114 O\n0.414757 0.271426 0.331114 O\n0.585243 0.271426 0.668886 O\n0.585243 0.728574 0.668886 O\n0.544010 0.591511 0.309953 O\n0.544010 0.408489 0.309953 O\n0.455990 0.408489 0.690047 O\n0.455990 0.591511 0.690047 O\n0.777473 0.500000 0.152972 O\n0.222527 0.500000 0.847028 O\n0.577999 0.500000 0.187642 O\n0.422001 0.500000 0.812358 O\n",
"nsites": 188,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7242737565230886,
"density_atomic": 0.05033817770380654,
"volume": 3734.739884828679,
"volume_molar": 11.963366642778988,
"formula_full": "Si72 O116",
"formula_reduced": "Si18O29",
"formula_anonymous": "A18B29",
"energy": -1493.68675838,
"energy_per_atom": -7.94514233180851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.99475838,
"band_gap": 0.0972000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6956549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.809000Z",
"spacegroup": 10
},
{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
"structure_string": "Sr4 Ca4 B56 H20 O104\n1.0\n-12.654181 0.000000 2.519741\n-0.032036 0.000000 -12.918823\n0.000000 -14.477282 0.000000\nSr Ca B H O\n4 4 56 20 104\ndirect\n0.767875 0.886094 0.333844 Sr\n0.232125 0.113906 0.666156 Sr\n0.232125 0.613906 0.833844 Sr\n0.767875 0.386094 0.166156 Sr\n0.739714 0.626588 0.741009 Ca\n0.260286 0.373412 0.258991 Ca\n0.260286 0.873412 0.241009 Ca\n0.739714 0.126588 0.758991 Ca\n0.959256 0.577192 0.204925 B\n0.040744 0.422808 0.795075 B\n0.040744 0.922808 0.704925 B\n0.959256 0.077192 0.295075 B\n0.453304 0.572342 0.742688 B\n0.546696 0.427658 0.257312 B\n0.546696 0.927658 0.242688 B\n0.453304 0.072342 0.757312 B\n0.422435 0.807102 0.553871 B\n0.577565 0.192897 0.446129 B\n0.577565 0.692898 0.053871 B\n0.422435 0.307103 0.946129 B\n0.955081 0.569406 0.744748 B\n0.044919 0.430594 0.255252 B\n0.044919 0.930594 0.244748 B\n0.955081 0.069406 0.755252 B\n0.691656 0.839996 0.759756 B\n0.308344 0.160004 0.240244 B\n0.308344 0.660004 0.259756 B\n0.691656 0.339996 0.740244 B\n0.918901 0.792739 0.958074 B\n0.081099 0.207261 0.041926 B\n0.081099 0.707261 0.458074 B\n0.918901 0.292739 0.541926 B\n0.912014 0.905856 0.568986 B\n0.087986 0.094144 0.431014 B\n0.087986 0.594144 0.068986 B\n0.912014 0.405856 0.931014 B\n0.372106 0.888708 0.699348 B\n0.627894 0.111292 0.300652 B\n0.627894 0.611292 0.199348 B\n0.372106 0.388708 0.800652 B\n0.768160 0.520315 0.938632 B\n0.231840 0.479685 0.061368 B\n0.231840 0.979685 0.438632 B\n0.768160 0.020315 0.561368 B\n0.878671 0.890664 0.820832 B\n0.121329 0.109336 0.179168 B\n0.121329 0.609336 0.320832 B\n0.878671 0.390664 0.679168 B\n0.995328 0.747068 0.312056 B\n0.004672 0.252932 0.687944 B\n0.004672 0.752932 0.812056 B\n0.995328 0.247068 0.187944 B\n0.511521 0.759602 0.694417 B\n0.488479 0.240398 0.305583 B\n0.488479 0.740398 0.194417 B\n0.511521 0.259602 0.805583 B\n0.814720 0.668095 0.250801 B\n0.185280 0.331905 0.749199 B\n0.185280 0.831905 0.750801 B\n0.814720 0.168095 0.249199 B\n0.550667 0.933639 0.799499 B\n0.449333 0.066361 0.200501 B\n0.449333 0.566361 0.299499 B\n0.550667 0.433639 0.700501 B\n0.908445 0.545535 0.475061 H\n0.091555 0.454465 0.524939 H\n0.091555 0.954465 0.975061 H\n0.908445 0.045535 0.024939 H\n0.635502 0.757511 0.459303 H\n0.364497 0.242489 0.540697 H\n0.364497 0.742489 0.959303 H\n0.635502 0.257511 0.040697 H\n0.776552 0.662941 0.557098 H\n0.223448 0.337059 0.442902 H\n0.223448 0.837059 0.057098 H\n0.776552 0.162941 0.942902 H\n0.779476 0.887570 0.141561 H\n0.220524 0.112430 0.858439 H\n0.220524 0.612430 0.641561 H\n0.779476 0.387570 0.358439 H\n0.632191 0.482408 0.458798 H\n0.367809 0.517592 0.541202 H\n0.367809 0.017592 0.958798 H\n0.632191 0.982408 0.041202 H\n0.626514 0.999850 0.281863 O\n0.373486 0.000150 0.718137 O\n0.373486 0.500150 0.781863 O\n0.626514 0.499850 0.218137 O\n0.588749 0.704170 0.958768 O\n0.411251 0.295830 0.041232 O\n0.411251 0.795830 0.458768 O\n0.588749 0.204170 0.541232 O\n0.873934 0.862778 0.486525 O\n0.126066 0.137222 0.513474 O\n0.126066 0.637222 0.986526 O\n0.873934 0.362778 0.013475 O\n0.980422 0.860490 0.783803 O\n0.019578 0.139510 0.216197 O\n0.019578 0.639510 0.283803 O\n0.980422 0.360490 0.716197 O\n0.937543 0.670558 0.755333 O\n0.062457 0.329442 0.244667 O\n0.062457 0.829442 0.255333 O\n0.937543 0.170558 0.744667 O\n0.543185 0.543515 0.707627 O\n0.456815 0.456485 0.292373 O\n0.456815 0.956485 0.207627 O\n0.543185 0.043515 0.792373 O\n0.495754 0.757772 0.595257 O\n0.504246 0.242228 0.404743 O\n0.504246 0.742228 0.095257 O\n0.495754 0.257772 0.904743 O\n0.996108 0.884510 0.615355 O\n0.003892 0.115489 0.384645 O\n0.003892 0.615490 0.115355 O\n0.996108 0.384510 0.884645 O\n0.728198 0.591990 0.890665 O\n0.271802 0.408010 0.109335 O\n0.271802 0.908010 0.390665 O\n0.728198 0.091990 0.609335 O\n0.151651 0.914761 0.709505 O\n0.848349 0.085239 0.290495 O\n0.848349 0.585239 0.209505 O\n0.151651 0.414761 0.790495 O\n0.904083 0.278715 0.447724 O\n0.095917 0.721285 0.552276 O\n0.095917 0.221285 0.947724 O\n0.904083 0.778715 0.052276 O\n0.883234 0.745706 0.297103 O\n0.116766 0.254294 0.702897 O\n0.116766 0.754294 0.797103 O\n0.883234 0.245706 0.202897 O\n0.263574 0.018238 0.523380 O\n0.736426 0.981762 0.476620 O\n0.736426 0.481762 0.023380 O\n0.263574 0.518238 0.976620 O\n0.622229 0.759937 0.717244 O\n0.377771 0.240063 0.282756 O\n0.377771 0.740063 0.217244 O\n0.622229 0.259937 0.782756 O\n0.959705 0.964608 0.282298 O\n0.040295 0.035392 0.717702 O\n0.040295 0.535392 0.782298 O\n0.959705 0.464608 0.217702 O\n0.878609 0.502222 0.695954 O\n0.121391 0.497778 0.304046 O\n0.121391 0.997778 0.195954 O\n0.878609 0.002222 0.804046 O\n0.848097 0.974554 0.602526 O\n0.151903 0.025446 0.397474 O\n0.151903 0.525446 0.102526 O\n0.848097 0.474554 0.897474 O\n0.481457 0.864105 0.729931 O\n0.518543 0.135895 0.270069 O\n0.518543 0.635895 0.229931 O\n0.481457 0.364105 0.770069 O\n0.289268 0.820726 0.751741 O\n0.710732 0.179274 0.248259 O\n0.710732 0.679274 0.251741 O\n0.289268 0.320726 0.748259 O\n0.791555 0.821258 0.770557 O\n0.208445 0.178742 0.229443 O\n0.208445 0.678742 0.270557 O\n0.791555 0.321258 0.729443 O\n0.871054 0.868164 0.919236 O\n0.128946 0.131836 0.080764 O\n0.128946 0.631836 0.419236 O\n0.871054 0.368164 0.580764 O\n0.439799 0.674376 0.740977 O\n0.560201 0.325624 0.259023 O\n0.560201 0.825624 0.240977 O\n0.439799 0.174376 0.759023 O\n0.501801 0.882671 0.882046 O\n0.498199 0.117329 0.117954 O\n0.498199 0.617329 0.382046 O\n0.501801 0.382671 0.617954 O\n0.661533 0.931162 0.788566 O\n0.338467 0.068838 0.211434 O\n0.338467 0.568838 0.288566 O\n0.661533 0.431162 0.711434 O\n0.363323 0.867030 0.601197 O\n0.636677 0.132970 0.398803 O\n0.636677 0.632970 0.101197 O\n0.363323 0.367030 0.898803 O\n0.978992 0.735003 0.909632 O\n0.021008 0.264997 0.090368 O\n0.021008 0.764997 0.409632 O\n0.978992 0.235003 0.590368 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Sr",
"density": 1.963793965895021,
"density_atomic": 0.07939614756827601,
"volume": 2367.8730739212638,
"volume_molar": 7.5849281664722,
"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
"formula_anonymous": "ABC5D14E26",
"energy": -1360.12645578,
"energy_per_atom": -7.234715190319149,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1288.67845578,
"band_gap": 0.0096999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 42.9517493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 14
},
{
"id": "mp-680053",
"created_at": "2022-09-04T14:39:29.003791Z",
"structure_string": "Bi96 Ru12 Br80\n1.0\n14.184137 0.000000 0.000000\n0.000000 14.182394 0.000000\n0.000000 0.000000 33.167627\nBi Ru Br\n96 12 80\ndirect\n0.090300 0.845930 0.749590 Bi\n0.299998 0.398179 0.639871 Bi\n0.846403 0.090180 0.249463 Bi\n0.590540 0.153755 0.250465 Bi\n0.182174 0.397489 0.557129 Bi\n0.693891 0.911315 0.541225 Bi\n0.749798 0.249328 0.830908 Bi\n0.909460 0.153755 0.750465 Bi\n0.249956 0.249937 0.788153 Bi\n0.210096 0.789990 0.999934 Bi\n0.193891 0.411315 0.958775 Bi\n0.250202 0.749328 0.169092 Bi\n0.789904 0.289990 0.000066 Bi\n0.389612 0.315989 0.358267 Bi\n0.315902 0.102247 0.557412 Bi\n0.104848 0.199939 0.140031 Bi\n0.604848 0.699939 0.359969 Bi\n0.196871 0.104909 0.639973 Bi\n0.601860 0.803194 0.860139 Bi\n0.587101 0.806331 0.041762 Bi\n0.682174 0.897489 0.942871 Bi\n0.890162 0.685131 0.641610 Bi\n0.102766 0.182454 0.557176 Bi\n0.249564 0.750022 0.830958 Bi\n0.395152 0.199939 0.640031 Bi\n0.307901 0.088110 0.958467 Bi\n0.109838 0.185131 0.358390 Bi\n0.750044 0.749937 0.211847 Bi\n0.696871 0.604909 0.860027 Bi\n0.895152 0.699939 0.859969 Bi\n0.200002 0.398179 0.139871 Bi\n0.184098 0.102247 0.057412 Bi\n0.807901 0.588110 0.541533 Bi\n0.654264 0.409395 0.249595 Bi\n0.250436 0.750022 0.330958 Bi\n0.806109 0.911315 0.041225 Bi\n0.684512 0.890320 0.141887 Bi\n0.845736 0.409395 0.749595 Bi\n0.390162 0.185131 0.858390 Bi\n0.154264 0.909395 0.250405 Bi\n0.089949 0.192211 0.958963 Bi\n0.750202 0.249328 0.330908 Bi\n0.817826 0.897489 0.442871 Bi\n0.602140 0.815969 0.442616 Bi\n0.610388 0.815989 0.641733 Bi\n0.110388 0.315989 0.858267 Bi\n0.306109 0.411315 0.458775 Bi\n0.410051 0.192211 0.458963 Bi\n0.315488 0.390320 0.858113 Bi\n0.101860 0.303194 0.639861 Bi\n0.315321 0.110482 0.358434 Bi\n0.153597 0.590180 0.750537 Bi\n0.345736 0.909395 0.750405 Bi\n0.799998 0.898179 0.860129 Bi\n0.303129 0.104909 0.139973 Bi\n0.692099 0.588110 0.041533 Bi\n0.289904 0.789990 0.499934 Bi\n0.684679 0.610483 0.641566 Bi\n0.397234 0.182454 0.057176 Bi\n0.653597 0.090180 0.749463 Bi\n0.700002 0.898179 0.360129 Bi\n0.409460 0.653755 0.749535 Bi\n0.749956 0.749937 0.711847 Bi\n0.889612 0.815989 0.141733 Bi\n0.912899 0.806331 0.541762 Bi\n0.087101 0.306331 0.458238 Bi\n0.803129 0.604909 0.360027 Bi\n0.409700 0.845930 0.249590 Bi\n0.750436 0.250022 0.169042 Bi\n0.250044 0.249937 0.288153 Bi\n0.102140 0.315969 0.057384 Bi\n0.397860 0.315969 0.557384 Bi\n0.909700 0.345930 0.250410 Bi\n0.684098 0.602247 0.442588 Bi\n0.815488 0.890320 0.641887 Bi\n0.398140 0.303194 0.139861 Bi\n0.249798 0.749328 0.669092 Bi\n0.898140 0.803194 0.360139 Bi\n0.589949 0.692211 0.541037 Bi\n0.346403 0.590180 0.250537 Bi\n0.910051 0.692211 0.041037 Bi\n0.090540 0.653755 0.249535 Bi\n0.815902 0.602247 0.942588 Bi\n0.317826 0.397489 0.057129 Bi\n0.815321 0.610483 0.141566 Bi\n0.602766 0.682454 0.942824 Bi\n0.749564 0.250022 0.669042 Bi\n0.590300 0.345930 0.750410 Bi\n0.897234 0.682454 0.442824 Bi\n0.609838 0.685131 0.141610 Bi\n0.897860 0.815969 0.942616 Bi\n0.412899 0.306331 0.958238 Bi\n0.184512 0.390320 0.358113 Bi\n0.192099 0.088110 0.458467 Bi\n0.710096 0.289990 0.500066 Bi\n0.184679 0.110482 0.858434 Bi\n0.250229 0.250106 0.417050 Ru\n0.750229 0.750106 0.082950 Ru\n0.250191 0.249868 0.004660 Ru\n0.249809 0.249868 0.504660 Ru\n0.749971 0.249739 0.249979 Ru\n0.249771 0.250106 0.917050 Ru\n0.749809 0.749868 0.995340 Ru\n0.249971 0.749739 0.250021 Ru\n0.749771 0.750106 0.582950 Ru\n0.250029 0.749739 0.750021 Ru\n0.750191 0.749868 0.495340 Ru\n0.750029 0.249739 0.749979 Ru\n0.823332 0.550368 0.257544 Br\n0.979700 0.370878 0.952337 Br\n0.374719 0.509786 0.951517 Br\n0.990090 0.121409 0.451123 Br\n0.571262 0.368485 0.660056 Br\n0.949743 0.676827 0.757179 Br\n0.568997 0.137000 0.342926 Br\n0.124797 0.979649 0.952233 Br\n0.550257 0.676827 0.257179 Br\n0.363409 0.568375 0.341690 Br\n0.479700 0.870878 0.547663 Br\n0.949852 0.823317 0.257537 Br\n0.520300 0.370878 0.452336 Br\n0.449743 0.176827 0.742821 Br\n0.067751 0.861696 0.658614 Br\n0.130613 0.571008 0.660032 Br\n0.509910 0.121409 0.951123 Br\n0.550148 0.823317 0.757537 Br\n0.677522 0.411292 0.950052 Br\n0.429367 0.631206 0.839731 Br\n0.676668 0.550368 0.757544 Br\n0.071262 0.868485 0.839944 Br\n0.630613 0.071008 0.839968 Br\n0.932249 0.361696 0.341386 Br\n0.068997 0.637000 0.157074 Br\n0.323339 0.449990 0.742843 Br\n0.361304 0.931613 0.842795 Br\n0.780179 0.137830 0.950343 Br\n0.676661 0.949990 0.257157 Br\n0.570633 0.131206 0.160269 Br\n0.177522 0.911292 0.549948 Br\n0.428738 0.868485 0.339944 Br\n0.567751 0.361696 0.841386 Br\n0.009910 0.621409 0.548877 Br\n0.070633 0.631206 0.339731 Br\n0.449852 0.323317 0.242463 Br\n0.490090 0.621409 0.048877 Br\n0.861304 0.431613 0.657205 Br\n0.322478 0.911292 0.049948 Br\n0.136591 0.568375 0.841690 Br\n0.632172 0.429192 0.339772 Br\n0.137927 0.780295 0.450144 Br\n0.863409 0.068375 0.158310 Br\n0.869387 0.071008 0.339968 Br\n0.588160 0.178625 0.549928 Br\n0.625281 0.009786 0.048483 Br\n0.862073 0.280295 0.549856 Br\n0.050257 0.176827 0.242821 Br\n0.088160 0.678625 0.950072 Br\n0.624797 0.479649 0.547767 Br\n0.431003 0.637000 0.657074 Br\n0.176668 0.050368 0.742456 Br\n0.432249 0.861696 0.158614 Br\n0.911840 0.178625 0.049928 Br\n0.375203 0.979649 0.452233 Br\n0.280179 0.637830 0.549657 Br\n0.822478 0.411292 0.450052 Br\n0.125281 0.509786 0.451517 Br\n0.369387 0.571008 0.160032 Br\n0.637927 0.280295 0.049856 Br\n0.875203 0.479649 0.047767 Br\n0.931003 0.137000 0.842926 Br\n0.411840 0.678625 0.450072 Br\n0.636591 0.068375 0.658310 Br\n0.928738 0.368485 0.160056 Br\n0.176661 0.449990 0.242843 Br\n0.132172 0.929192 0.160228 Br\n0.138696 0.931613 0.342795 Br\n0.367828 0.929192 0.660228 Br\n0.719821 0.137830 0.450343 Br\n0.874719 0.009786 0.548483 Br\n0.050148 0.323317 0.742463 Br\n0.362073 0.780295 0.950144 Br\n0.823339 0.949990 0.757157 Br\n0.219821 0.637830 0.049657 Br\n0.020300 0.870878 0.047663 Br\n0.867828 0.429192 0.839772 Br\n0.323332 0.050368 0.242456 Br\n0.638696 0.431613 0.157205 Br\n0.929367 0.131206 0.660269 Br\n",
"nsites": 188,
"nelements": 3,
"elements": [
"Bi",
"Ru",
"Br"
],
"chemical_system": "Bi-Br-Ru",
"density": 6.885709133400088,
"density_atomic": 0.028176755592409827,
"volume": 6672.166331692315,
"volume_molar": 21.372725969991475,
"formula_full": "Bi96 Ru12 Br80",
"formula_reduced": "Bi24Ru3Br20",
"formula_anonymous": "A3B20C24",
"energy": -738.14213094,
"energy_per_atom": -3.926287930531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -695.42213094,
"band_gap": 0.7835999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.091000Z",
"spacegroup": 33
}
]
}